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MMsINC code: MMs03511395

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

Oc1ccc(NC(=O)\C(=C/c2n(ccc2)-c2ccccc2C)\C#N)cc1

InChI:

InChI=1/C21H17N3O2/c1-15-5-2-3-7-20(15)24-12-4-6-18(24)13-16(14-22)21(26)23-17-8-10-19(25)11-9-17/h2-13,25H,1H3,(H,23,26)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.113 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -4.36018	SlogP: 4.037	Reactive groups: 0

Topological Properties
Globularity: 0.259923	Sterimol/B1: 4.32637	Sterimol/B2: 4.71979	Sterimol/B3: 6.30987
Sterimol/B4: 6.51572	Sterimol/L: 14.0726

Surface and Volume Properties
Accessible surface: 570.358	Positive charged surface: 323.09	Negative charged surface: 247.267	Volume: 332.25
Hydrophobic surface: 428.969	Hydrophilic surface: 141.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.